Malleonitrone

Details

• Internal ID: 8e81dbbd-b513-489d-9571-2db96327e432
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: N-[(4S)-5-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-3-hydroxy-1-oxopropan-2-yl]amino]-4-formamido-5-oxopentyl]-1-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methanimine oxide
• InChI: InChI=1S/C33H47N9O13S/c34-11-3-4-12-35-28(48)23(9-6-14-42(55)19-45)38-30(50)24(16-43)39-31(51)26(27(47)33(52)53)40-29(49)22(36-18-44)8-5-13-41(54)15-20-17-56-32(37-20)21-7-1-2-10-25(21)46/h1-2,7,10,15,17-19,22-24,26-27,43,46-47,55H,3-6,8-9,11-14,16,34H2,(H,35,48)(H,36,44)(H,38,50)(H,39,51)(H,40,49)(H,52,53)/t22-,23-,24-,26+,27+/m0/s1
• InChI Key: JCAYZDYYSWPVML-HDITXSAISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₇N₉O₁₃S
• Molecular Weight: 809.80 g/mol
• Exact Mass: 809.30140376 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: -5.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.59%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	97.52%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.47%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.56%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.33%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.93%	95.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.91%	98.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.79%	97.23%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.71%	98.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.01%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.83%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.40%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	91.32%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.61%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.55%	86.33%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	90.22%	82.86%
CHEMBL3401	O75469	Pregnane X receptor	89.08%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.56%	99.15%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.12%	93.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.58%	100.00%
CHEMBL5028	O14672	ADAM10	85.15%	97.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.52%	93.81%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.18%	96.37%
CHEMBL230	P35354	Cyclooxygenase-2	82.04%	89.63%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.62%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	81.21%	91.19%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.92%	94.08%
CHEMBL2424	Q04760	Glyoxalase I	80.74%	91.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.49%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682142
• LOTUS: LTS0217445
• wikiData: Q105124695